(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide

C17H23N3O2S — CID 9468928

IUPAC(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
SMILESCC(=O)N[C@@H](C(=O)N(C)[C@@H](C)c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C17H23N3O2S/c1-10(2)15(18-12(4)21)17(22)20(5)11(3)16-19-13-8-6-7-9-14(13)23-16/h6-11,15H,1-5H3,(H,18,21)/t11-,15+/m0/s1
InChIKeyRZQPCOHMTMJKGI-XHDPSFHLSA-N
MW333.46 g/mol
LogP2.98
Rot. Bonds5

About (2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide

(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide (PubChem CID 9468928) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
PubChem CID9468928
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
SMILESCC(=O)N[C@@H](C(=O)N(C)[C@@H](C)c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C17H23N3O2S/c1-10(2)15(18-12(4)21)17(22)20(5)11(3)16-19-13-8-6-7-9-14(13)23-16/h6-11,15H,1-5H3,(H,18,21)/t11-,15+/m0/s1
InChIKeyRZQPCOHMTMJKGI-XHDPSFHLSA-N
XLogP2.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468931
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide
CID 9406511
(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 9406265
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
(2S)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-phenylsulfanylpropanamide
CID 9468945
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406493
(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406494
(Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 9406557
2-(2-acetamidophenoxy)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 9416452
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide?
The IUPAC name of (2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide (CID 9468928) is (2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide?
The canonical SMILES for (2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide is CC(=O)N[C@@H](C(=O)N(C)[C@@H](C)c1nc2ccccc2s1)C(C)C.
What is the InChIKey of (2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide?
The InChIKey is RZQPCOHMTMJKGI-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-10(2)15(18-12(4)21)17(22)20(5)11(3)16-19-13-8-6-7-9-14(13)23-16/h6-11,15H,1-5H3,(H,18,21)/t11-,15+/m0/s1.
What are the key properties of (2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide?
(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide has a molecular weight of 333.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 9468928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).